ACCESSION: MSBNK-HBM4EU-HB003727
RECORD_TITLE: (R)Semivioxanthin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 79

CH$NAME: (R)Semivioxanthin
CH$NAME: 3-Methyl-7-methoxy-9,10-dihydroxy-3,4-dihydro-1H-naphtho[2,3-c]pyran-1-one
CH$NAME: 9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄O₅
CH$EXACT_MASS: 274.0841
CH$SMILES: CC1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
CH$IUPAC: InChI=1S/C15H14O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-7,16-17H,3H2,1-2H3
CH$LINK: CAS 70477-26-8
CH$LINK: PUBCHEM CID:10423455
CH$LINK: INCHIKEY BWNCKEBBYADFPQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8598883

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.708 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 275.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3798762.154297
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0

PK$SPLASH: splash10-004i-0090000000-61ae4905dc80dbae06ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  229.0863 C14H13O3+ 1 229.0859 1.44
  247.097 C14H15O4+ 1 247.0965 2.27
  257.0809 C15H13O4+ 1 257.0808 0.38
  275.0916 C15H15O5+ 1 275.0914 0.68
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  229.0863 16551.5 18
  247.097 12136.3 13
  257.0809 362900.7 406
  275.0916 891389.1 999
//